methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C19H22FN3O3 — CID 67973350

IUPACmethyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2C)cc1F
InChIInChI=1S/C19H22FN3O3/c1-11-7-16(26-10-19(2,3)18(24)25-4)23-9-14(11)12-5-6-13(17(21)22)15(20)8-12/h5-9H,10H2,1-4H3,(H3,21,22)
InChIKeyGWMCZAZQTZHVLT-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.06
Rot. Bonds6

About methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 67973350) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID67973350
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Namemethyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2C)cc1F
InChIInChI=1S/C19H22FN3O3/c1-11-7-16(26-10-19(2,3)18(24)25-4)23-9-14(11)12-5-6-13(17(21)22)15(20)8-12/h5-9H,10H2,1-4H3,(H3,21,22)
InChIKeyGWMCZAZQTZHVLT-UHFFFAOYSA-N
XLogP3.06
TPSA98.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-{Methyl-[3-(4-pyridin-3-ylmethyl-phenoxy)-propyl]-amino}-propionic acid methyl ester
CID 11078398
3-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 146089357
N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide
CID 164608898
4-[6-(4-Carbamimidoylphenoxy)-3-pyridinyl]benzenecarboximidamide
CID 164618696
N'-{[2-(2,3,5-trimethylphenoxy)acetyl]oxy}pyridine-4-carboximidamide
CID 9776910
US11045457, Example 168
CID 146401871
US11045457, Example 171
CID 146402337
4-[2-[[5-(4-Tert-butylphenyl)-2-pyridinyl]oxy]ethyl]morpholine
CID 126469345
3-[[5-(4-Aminophenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 57390186
2-[(4-Phenylphenyl)methoxy]-5-(trifluoromethyl)pyridine
CID 141119800
5-[4-(2-Cyclobutyloxy-3-pyridinyl)-2-fluorophenyl]pentanoic acid
CID 121446975
5-[4-[2-(Cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid
CID 121446977

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 67973350) is methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is [H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2C)cc1F.
What is the InChIKey of methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is GWMCZAZQTZHVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-11-7-16(26-10-19(2,3)18(24)25-4)23-9-14(11)12-5-6-13(17(21)22)15(20)8-12/h5-9H,10H2,1-4H3,(H3,21,22).
What are the key properties of methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 359.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67973350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).